MMsINC Database Search


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MMsINC code: MMs02308441

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)CC)c1ccc(cc1OC)CCC(=O)C

InChI:

InChI=1/C14H18O4/c1-4-14(16)18-12-8-7-11(6-5-10(2)15)9-13(12)17-3/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5616 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.24621	SlogP: 2.53217	Reactive groups: 1

Topological Properties
Globularity: 0.107619	Sterimol/B1: 2.37661	Sterimol/B2: 2.43832	Sterimol/B3: 5.05343
Sterimol/B4: 6.66899	Sterimol/L: 15.6558

Surface and Volume Properties
Accessible surface: 521.946	Positive charged surface: 359.551	Negative charged surface: 162.395	Volume: 252.25
Hydrophobic surface: 425.043	Hydrophilic surface: 96.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.